N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline

C18H30N2O — CID 63713320

IUPACN,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCc1cc(N(C)CC2CCOCC2)ccc1CNC(C)C
InChIInChI=1S/C18H30N2O/c1-14(2)19-12-17-5-6-18(11-15(17)3)20(4)13-16-7-9-21-10-8-16/h5-6,11,14,16,19H,7-10,12-13H2,1-4H3
InChIKeyGNFCFRHWIQJGOC-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.36
Rot. Bonds6

About N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline

N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 63713320) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
PubChem CID63713320
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC NameN,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCc1cc(N(C)CC2CCOCC2)ccc1CNC(C)C
InChIInChI=1S/C18H30N2O/c1-14(2)19-12-17-5-6-18(11-15(17)3)20(4)13-16-7-9-21-10-8-16/h5-6,11,14,16,19H,7-10,12-13H2,1-4H3
InChIKeyGNFCFRHWIQJGOC-UHFFFAOYSA-N
XLogP3.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63711740
N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]pyridin-4-amine
CID 63707826
N-(cyclopentylmethyl)-4-(ethylaminomethyl)-N,3-dimethylaniline
CID 63630730
4-(2-aminopropyl)-N-(cyclobutylmethyl)-N,3-dimethylaniline
CID 63794504
N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline
CID 62135683
N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 112662242
4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline
CID 62129636
N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline
CID 81057034
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide
CID 62130131
4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63711877
N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine
CID 62136388

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (CID 63713320) is N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is Cc1cc(N(C)CC2CCOCC2)ccc1CNC(C)C.
What is the InChIKey of N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is GNFCFRHWIQJGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-14(2)19-12-17-5-6-18(11-15(17)3)20(4)13-16-7-9-21-10-8-16/h5-6,11,14,16,19H,7-10,12-13H2,1-4H3.
What are the key properties of N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 290.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 63713320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).